MMsINC Database Search


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MMsINC code: MMs01729302

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(C)c1cc2c(ncc(C(OCC)=O)c2Nc2ccc(O)cc2)cc1

InChI:

InChI=1/C19H18N2O4/c1-3-25-19(23)16-11-20-17-9-8-14(24-2)10-15(17)18(16)21-12-4-6-13(22)7-5-12/h4-11,22H,3H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.422 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.99111	SlogP: 3.8693	Reactive groups: 0

Topological Properties
Globularity: 0.0916698	Sterimol/B1: 2.75674	Sterimol/B2: 3.79	Sterimol/B3: 4.10449
Sterimol/B4: 9.3712	Sterimol/L: 16.638

Surface and Volume Properties
Accessible surface: 594.249	Positive charged surface: 418.398	Negative charged surface: 173.019	Volume: 322.375
Hydrophobic surface: 453.952	Hydrophilic surface: 140.297

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.